Structure Database (LMSD)

O O HO
Common Name
3-hydroxy-2-methyl-3-phytyl-2,3-dihydro-1,4-naphthoquinone
Systematic Name
2-hydroxy-3-methyl-2-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydro-1,4-naphthoquinone
Synonyms
  • 3-Hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone
  • 3-Hydroxy-vitamin K
  • 3-hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone
LM ID
LMPR02030029
Formula
C31H48O3
Exact Mass
Calculate m/z
468.360345
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Quinones and hydroquinones [PR02]
Vitamin K [PR0203]

String Representations

InChiKey (Click to copy)
OOJSROHRRKVBFW-MNBFGQJISA-N
InChi (Click to copy)
InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26?,31?/m1/s1
SMILES (Click to copy)
C12C=CC=CC=1C(=O)C(C(O)(C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C2=O)C

References

Other Databases

KEGG ID
C02785
CHEBI ID
18298
PubChem CID
5280540

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 2
Aromatic Rings 1
Rotatable Bonds 14
Van der Waals Molecular Volume 519.77
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 8.49
Molar Refractivity 142.82

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Created at
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Updated at
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